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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
Cation | Neutral | Difference | Vertical | Difference | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -76.8372768 | -77.2512474 | 0.4139706 | 0.0000000 | 77.2512474 | ||||||
cm-1 | 5489.0 | 5706.0 | -217.0 | ||||||||
eV | -2090.849 | 0.681 | -2090.168 | -2102.113 | 0.707 | -2101.406 | 11.265 | -0.027 | 11.238 | 0.000 | 2102.113 |